element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_194_ghk_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.0903', '1.0201976', '0.46758449', '0.24575132', '0.41647772', '0.43139423', '0.39644944'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.46758449 0.93516898 0.25 ] [0.24575132 0.49150264 0.41647772] [0.43139423 0.86278846 0.39644944]] spacegroup = 194 cell = [[10.0903, 0, 0], [-5.04515, 8.7384561318061, 0], [0, 0, 10.2941]] ========================================= Step Time Energy fmax BFGS: 0 16:37:19 -269.945473 2.845601 BFGS: 1 16:37:19 -271.586590 0.944125 BFGS: 2 16:37:19 -271.854333 0.438520 BFGS: 3 16:37:20 -271.889072 0.167992 BFGS: 4 16:37:20 -271.896280 0.127935 BFGS: 5 16:37:20 -271.905273 0.118024 BFGS: 6 16:37:20 -271.910952 0.133842 BFGS: 7 16:37:20 -271.918232 0.118739 BFGS: 8 16:37:20 -271.921888 0.061811 BFGS: 9 16:37:20 -271.922849 0.019290 BFGS: 10 16:37:20 -271.922936 0.015548 BFGS: 11 16:37:21 -271.922948 0.015633 BFGS: 12 16:37:21 -271.922975 0.015513 BFGS: 13 16:37:21 -271.923035 0.014613 BFGS: 14 16:37:21 -271.923155 0.017709 BFGS: 15 16:37:21 -271.923320 0.018771 BFGS: 16 16:37:21 -271.923444 0.022029 BFGS: 17 16:37:21 -271.923488 0.024686 BFGS: 18 16:37:21 -271.923503 0.024381 BFGS: 19 16:37:22 -271.923526 0.023361 BFGS: 20 16:37:22 -271.923582 0.021063 BFGS: 21 16:37:22 -271.923710 0.018422 BFGS: 22 16:37:22 -271.923956 0.024803 BFGS: 23 16:37:22 -271.924275 0.023183 BFGS: 24 16:37:22 -271.924478 0.011656 BFGS: 25 16:37:22 -271.924527 0.002355 BFGS: 26 16:37:22 -271.924531 0.000223 BFGS: 27 16:37:22 -271.924531 0.000021 BFGS: 28 16:37:22 -271.924531 0.000001 BFGS: 29 16:37:22 -271.924531 0.000000 BFGS: 30 16:37:22 -271.924531 0.000000 Minimization converged after 30 steps. Maximum force component: 8.990074837736766e-09 eV/Angstrom Maximum stress component: 1.3445464379217162e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 4.55382850e-54] [5.00000000e-01 5.00000000e-01 3.16238090e-54] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.62693903e-01 9.25387805e-01 2.50000000e-01] [7.46121947e-02 5.37306097e-01 2.50000000e-01] [4.62693903e-01 5.37306097e-01 2.50000000e-01] [5.37306097e-01 7.46121947e-02 7.50000000e-01] [9.25387805e-01 4.62693903e-01 7.50000000e-01] [5.37306097e-01 4.62693903e-01 7.50000000e-01] [2.48800306e-01 4.97600611e-01 4.15125654e-01] [5.02399389e-01 7.51199694e-01 4.15125654e-01] [2.48800306e-01 7.51199694e-01 4.15125654e-01] [7.51199694e-01 5.02399389e-01 9.15125654e-01] [4.97600611e-01 2.48800306e-01 9.15125654e-01] [7.51199694e-01 2.48800306e-01 9.15125654e-01] [4.97600611e-01 2.48800306e-01 5.84874346e-01] [7.51199694e-01 5.02399389e-01 5.84874346e-01] [7.51199694e-01 2.48800306e-01 5.84874346e-01] [5.02399389e-01 7.51199694e-01 8.48743464e-02] [2.48800306e-01 4.97600611e-01 8.48743464e-02] [2.48800306e-01 7.51199694e-01 8.48743464e-02] [4.32123415e-01 8.64246830e-01 3.97352637e-01] [1.35753170e-01 5.67876585e-01 3.97352637e-01] [4.32123415e-01 5.67876585e-01 3.97352637e-01] [5.67876585e-01 1.35753170e-01 8.97352637e-01] [8.64246830e-01 4.32123415e-01 8.97352637e-01] [5.67876585e-01 4.32123415e-01 8.97352637e-01] [8.64246830e-01 4.32123415e-01 6.02647363e-01] [5.67876585e-01 1.35753170e-01 6.02647363e-01] [5.67876585e-01 4.32123415e-01 6.02647363e-01] [1.35753170e-01 5.67876585e-01 1.02647363e-01] [4.32123415e-01 8.64246830e-01 1.02647363e-01] [4.32123415e-01 5.67876585e-01 1.02647363e-01]] cellpar = Cell([[10.048129653363521, 5.5379854096531374e-18, 7.620703837610762e-38], [-5.0240648266817605, 8.70193554033253, -6.717288814746433e-38], [-2.7122757503973763e-37, 2.566922063409086e-36, 10.317075438548569]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.24598246e-24 7.65757348e-09 -1.10212070e-30] [-6.63165316e-09 -3.82878674e-09 1.52601328e-30] [ 6.63165316e-09 -3.82878674e-09 -5.93449607e-31] [ 4.18801849e-25 -7.65757348e-09 2.55806111e-47] [ 6.63165316e-09 3.82878674e-09 3.75054873e-47] [-6.63165316e-09 3.82878674e-09 -6.30860984e-47] [ 1.26603007e-25 8.99007484e-09 1.05776298e-09] [-7.78563319e-09 -4.49503742e-09 1.05776298e-09] [ 7.78563319e-09 -4.49503742e-09 1.05776298e-09] [-1.26603007e-25 -8.99007484e-09 1.05776298e-09] [ 7.78563319e-09 4.49503742e-09 1.05776298e-09] [-7.78563319e-09 4.49503742e-09 1.05776298e-09] [ 7.78563319e-09 4.49503742e-09 -1.05776298e-09] [ 7.00577606e-25 -8.99007484e-09 -1.05776298e-09] [-7.78563319e-09 4.49503742e-09 -1.05776298e-09] [-7.78563319e-09 -4.49503742e-09 -1.05776298e-09] [ 1.26603007e-25 8.99007484e-09 -1.05776298e-09] [ 7.78563319e-09 -4.49503742e-09 -1.05776298e-09] [-9.60655909e-25 -4.45632034e-09 -8.93345047e-09] [ 3.85928663e-09 2.22816017e-09 -8.93345047e-09] [-3.85928663e-09 2.22816017e-09 -8.93345047e-09] [ 2.75894751e-26 4.45632034e-09 -8.93345047e-09] [-3.85928663e-09 -2.22816017e-09 -8.93345047e-09] [ 3.85928663e-09 -2.22816017e-09 -8.93345047e-09] [-3.85928663e-09 -2.22816017e-09 8.93345047e-09] [ 1.33475296e-25 4.45632034e-09 8.93345047e-09] [ 3.85928663e-09 -2.22816017e-09 8.93345047e-09] [ 3.85928663e-09 2.22816017e-09 8.93345047e-09] [ 3.86000831e-25 -4.45632034e-09 8.93345047e-09] [-3.85928663e-09 2.22816017e-09 8.93345047e-09]] stress = [-1.34454644e-10 -1.34454644e-10 -1.20708523e-10 -3.66114327e-34 -6.34128615e-34 2.32759406e-26] energy per atom = -7.55345919150022 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0